NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646279 |
6ji7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ji7
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 168
_Distance_constraint_stats_list.Viol_count 246
_Distance_constraint_stats_list.Viol_total 199.573
_Distance_constraint_stats_list.Viol_max 0.230
_Distance_constraint_stats_list.Viol_rms 0.0353
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0119
_Distance_constraint_stats_list.Viol_average_violations_only 0.0811
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLU 0.000 0.000 . 0 "[ . 1]"
1 2 GLY 0.046 0.031 3 0 "[ . 1]"
1 3 GLU 1.074 0.148 5 0 "[ . 1]"
1 4 CYS 2.482 0.148 5 0 "[ . 1]"
1 5 SER 1.651 0.178 5 0 "[ . 1]"
1 6 PRO 0.000 0.000 . 0 "[ . 1]"
1 7 LEU 0.153 0.090 2 0 "[ . 1]"
1 8 GLY 0.304 0.058 2 0 "[ . 1]"
1 9 GLU 2.426 0.178 5 0 "[ . 1]"
1 10 PRO 0.000 0.000 . 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 ALA 0.230 0.175 4 0 "[ . 1]"
1 13 GLY 0.436 0.175 4 0 "[ . 1]"
1 14 ASN 0.920 0.179 8 0 "[ . 1]"
1 15 PRO 0.509 0.179 8 0 "[ . 1]"
1 16 TRP 0.582 0.091 3 0 "[ . 1]"
1 17 GLY 0.397 0.091 3 0 "[ . 1]"
1 18 CYS 0.243 0.063 3 0 "[ . 1]"
1 19 CYS 0.131 0.115 2 0 "[ . 1]"
1 20 PRO 0.004 0.004 5 0 "[ . 1]"
1 21 GLY 0.000 0.000 . 0 "[ . 1]"
1 22 CYS 0.086 0.037 3 0 "[ . 1]"
1 23 ILE 0.520 0.079 9 0 "[ . 1]"
1 24 CYS 0.291 0.048 4 0 "[ . 1]"
1 25 ILE 2.016 0.199 1 0 "[ . 1]"
1 26 TRP 3.613 0.146 10 0 "[ . 1]"
1 27 GLN 3.169 0.230 8 0 "[ . 1]"
1 28 LEU 2.831 0.230 8 0 "[ . 1]"
1 29 THR 3.927 0.191 5 0 "[ . 1]"
1 30 ASP 1.896 0.146 10 0 "[ . 1]"
1 31 ARG 0.468 0.079 4 0 "[ . 1]"
1 32 CYS 0.304 0.058 2 0 "[ . 1]"
1 33 VAL 1.688 0.195 1 0 "[ . 1]"
1 34 GLY 0.974 0.186 9 0 "[ . 1]"
1 35 ASN 0.656 0.101 8 0 "[ . 1]"
1 36 CYS 1.390 0.101 8 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLU HA 1 2 GLY H 2.900 . 2.900 2.168 2.123 2.251 . 0 0 "[ . 1]" 1
2 1 2 GLY QA 1 3 GLU H 2.900 . 3.900 2.279 2.120 2.606 . 0 0 "[ . 1]" 1
3 1 2 GLY H 1 3 GLU H 3.500 . 3.500 3.132 2.383 3.531 0.031 3 0 "[ . 1]" 1
4 1 3 GLU HA 1 4 CYS H 2.900 . 2.900 2.338 2.142 2.983 0.083 1 0 "[ . 1]" 1
5 1 3 GLU H 1 3 GLU QB 3.500 . 4.100 2.781 2.656 3.156 . 0 0 "[ . 1]" 1
6 1 3 GLU QB 1 4 CYS H 3.500 . 4.500 3.863 3.714 4.063 . 0 0 "[ . 1]" 1
7 1 3 GLU QG 1 4 CYS H 3.500 . 4.500 3.983 3.738 4.119 . 0 0 "[ . 1]" 1
8 1 3 GLU H 1 4 CYS H 3.500 . 3.500 3.386 2.267 3.648 0.148 5 0 "[ . 1]" 1
9 1 4 CYS HA 1 9 GLU H 3.500 . 3.500 3.587 3.549 3.633 0.133 6 0 "[ . 1]" 1
10 1 4 CYS HA 1 19 CYS H 5.000 . 5.000 4.266 4.039 4.621 . 0 0 "[ . 1]" 1
11 1 4 CYS H 1 4 CYS HA 2.900 . 2.900 2.760 2.281 2.988 0.088 3 0 "[ . 1]" 1
12 1 4 CYS HA 1 5 SER H 2.900 . 2.900 2.390 2.266 2.489 . 0 0 "[ . 1]" 1
13 1 4 CYS QB 1 9 GLU H 3.500 . 4.500 3.973 3.903 4.016 . 0 0 "[ . 1]" 1
14 1 4 CYS QB 1 19 CYS H 3.500 . 4.500 1.869 1.685 2.341 0.115 2 0 "[ . 1]" 1
15 1 4 CYS H 1 4 CYS QB 2.900 . 3.500 2.946 2.772 3.200 . 0 0 "[ . 1]" 1
16 1 4 CYS QB 1 5 SER H 3.500 . 4.500 2.294 2.053 2.578 . 0 0 "[ . 1]" 1
17 1 4 CYS QB 1 18 CYS H 5.000 . 6.000 4.196 3.721 4.526 . 0 0 "[ . 1]" 1
18 1 5 SER HA 1 9 GLU H 5.000 . 5.000 5.141 5.060 5.178 0.178 5 0 "[ . 1]" 1
19 1 5 SER QB 1 9 GLU H 5.000 . 6.000 3.215 3.081 3.694 . 0 0 "[ . 1]" 1
20 1 5 SER QB 1 19 CYS H 5.000 . 6.000 5.381 5.336 5.462 . 0 0 "[ . 1]" 1
21 1 5 SER H 1 5 SER QB 2.900 . 3.500 2.766 2.623 2.872 . 0 0 "[ . 1]" 1
22 1 5 SER H 1 18 CYS HA 3.500 . 3.500 3.520 3.479 3.563 0.063 3 0 "[ . 1]" 1
23 1 5 SER H 1 9 GLU H 5.000 . 5.000 2.633 2.480 2.836 . 0 0 "[ . 1]" 1
24 1 5 SER H 1 19 CYS H 5.000 . 5.000 3.223 3.011 3.516 . 0 0 "[ . 1]" 1
25 1 6 PRO HA 1 19 CYS H 5.000 . 5.000 4.771 4.391 4.970 . 0 0 "[ . 1]" 1
26 1 6 PRO HA 1 7 LEU H 2.900 . 2.900 2.163 2.156 2.177 . 0 0 "[ . 1]" 1
27 1 6 PRO QB 1 7 LEU H 2.900 . 3.900 3.677 3.578 3.720 . 0 0 "[ . 1]" 1
28 1 7 LEU HA 1 9 GLU H 5.000 . 5.000 4.976 4.929 5.090 0.090 2 0 "[ . 1]" 1
29 1 7 LEU HA 1 7 LEU QD 2.900 . 4.600 2.304 1.977 2.487 . 0 0 "[ . 1]" 1
30 1 7 LEU H 1 7 LEU HA 2.900 . 2.900 2.287 2.282 2.299 . 0 0 "[ . 1]" 1
31 1 7 LEU HA 1 8 GLY H 2.900 . 2.900 2.244 2.156 2.559 . 0 0 "[ . 1]" 1
32 1 7 LEU QD 1 33 VAL HA 2.900 . 4.900 2.226 2.002 2.564 . 0 0 "[ . 1]" 1
33 1 7 LEU H 1 7 LEU QB 2.900 . 3.500 3.099 3.006 3.367 . 0 0 "[ . 1]" 1
34 1 7 LEU QB 1 8 GLY H 5.000 . 6.000 3.884 3.824 3.945 . 0 0 "[ . 1]" 1
35 1 7 LEU H 1 7 LEU QD 2.900 . 4.600 2.800 2.198 3.015 . 0 0 "[ . 1]" 1
36 1 7 LEU QD 1 8 GLY H 2.900 . 5.300 4.017 3.841 4.119 . 0 0 "[ . 1]" 1
37 1 7 LEU QD 1 36 CYS H 2.900 . 5.300 3.224 2.431 3.756 . 0 0 "[ . 1]" 1
38 1 7 LEU H 1 8 GLY H 5.000 . 5.000 3.277 2.867 3.461 . 0 0 "[ . 1]" 1
39 1 8 GLY QA 1 9 GLU H 3.500 . 4.500 2.433 2.411 2.452 . 0 0 "[ . 1]" 1
40 1 8 GLY H 1 9 GLU H 3.500 . 3.500 2.866 2.585 3.006 . 0 0 "[ . 1]" 1
41 1 8 GLY H 1 32 CYS QB 3.500 . 4.500 3.395 2.639 3.845 . 0 0 "[ . 1]" 1
42 1 8 GLY H 1 32 CYS H 5.000 . 5.000 5.030 5.002 5.058 0.058 2 0 "[ . 1]" 1
43 1 9 GLU H 1 9 GLU QB 2.900 . 3.500 2.204 2.050 2.356 . 0 0 "[ . 1]" 1
44 1 10 PRO HA 1 11 CYS H 2.900 . 2.900 2.413 2.267 2.559 . 0 0 "[ . 1]" 1
45 1 10 PRO HA 1 12 ALA H 5.000 . 5.000 4.103 3.903 4.536 . 0 0 "[ . 1]" 1
46 1 11 CYS H 1 12 ALA MB 3.500 . 5.000 4.016 3.832 4.096 . 0 0 "[ . 1]" 1
47 1 11 CYS H 1 12 ALA H 2.900 . 2.900 2.368 2.063 2.713 . 0 0 "[ . 1]" 1
48 1 12 ALA HA 1 13 GLY H 2.900 . 2.900 2.214 2.111 3.075 0.175 4 0 "[ . 1]" 1
49 1 12 ALA HA 1 14 ASN H 5.000 . 5.000 4.523 4.212 5.055 0.055 4 0 "[ . 1]" 1
50 1 12 ALA H 1 12 ALA MB 2.900 . 4.000 2.331 2.164 2.524 . 0 0 "[ . 1]" 1
51 1 12 ALA MB 1 13 GLY H 2.900 . 4.000 3.290 3.157 3.487 . 0 0 "[ . 1]" 1
52 1 12 ALA MB 1 26 TRP HD1 5.000 . 6.500 4.867 4.181 5.355 . 0 0 "[ . 1]" 1
53 1 12 ALA MB 1 26 TRP HZ2 3.500 . 5.000 4.101 3.897 4.194 . 0 0 "[ . 1]" 1
54 1 12 ALA H 1 13 GLY H 5.000 . 5.000 4.218 2.666 4.499 . 0 0 "[ . 1]" 1
55 1 13 GLY QA 1 14 ASN H 3.500 . 4.500 2.486 2.343 2.717 . 0 0 "[ . 1]" 1
56 1 13 GLY QA 1 16 TRP H 3.500 . 4.500 3.767 3.598 3.989 . 0 0 "[ . 1]" 1
57 1 13 GLY H 1 14 ASN H 2.900 . 2.900 2.870 2.460 2.975 0.075 6 0 "[ . 1]" 1
58 1 14 ASN HA 1 15 PRO HA 3.500 . 3.500 2.518 1.886 3.679 0.179 8 0 "[ . 1]" 1
59 1 14 ASN HA 1 16 TRP H 5.000 . 5.000 3.076 1.739 5.034 0.061 7 0 "[ . 1]" 1
60 1 14 ASN QB 1 14 ASN HD22 3.500 . 4.500 3.011 2.252 3.339 . 0 0 "[ . 1]" 1
61 1 14 ASN H 1 14 ASN QB 2.900 . 3.500 2.835 2.322 3.267 . 0 0 "[ . 1]" 1
62 1 14 ASN QB 1 17 GLY H 5.000 . 6.000 4.834 3.010 5.370 . 0 0 "[ . 1]" 1
63 1 14 ASN H 1 16 TRP H 3.500 . 3.500 2.554 2.132 3.545 0.045 4 0 "[ . 1]" 1
64 1 15 PRO HA 1 16 TRP HD1 5.000 . 5.000 4.748 4.219 5.018 0.018 10 0 "[ . 1]" 1
65 1 15 PRO HA 1 16 TRP H 5.000 . 5.000 2.786 2.143 3.507 . 0 0 "[ . 1]" 1
66 1 15 PRO QB 1 16 TRP H 5.000 . 6.000 3.589 3.067 3.969 . 0 0 "[ . 1]" 1
67 1 15 PRO QG 1 16 TRP H 5.000 . 6.000 4.576 3.771 4.965 . 0 0 "[ . 1]" 1
68 1 16 TRP HA 1 16 TRP HD1 5.000 . 5.000 3.982 3.607 4.399 . 0 0 "[ . 1]" 1
69 1 16 TRP HA 1 17 GLY H 3.500 . 3.500 2.854 2.153 3.591 0.091 3 0 "[ . 1]" 1
70 1 16 TRP H 1 16 TRP QB 2.900 . 3.500 2.580 2.327 3.222 . 0 0 "[ . 1]" 1
71 1 16 TRP QB 1 17 GLY H 5.000 . 6.000 3.575 2.424 3.939 . 0 0 "[ . 1]" 1
72 1 17 GLY QA 1 18 CYS H 2.900 . 3.900 2.265 2.146 2.778 . 0 0 "[ . 1]" 1
73 1 17 GLY QA 1 19 CYS H 5.000 . 6.000 5.488 5.400 5.537 . 0 0 "[ . 1]" 1
74 1 16 TRP H 1 17 GLY H 3.500 . 3.500 2.992 1.787 3.581 0.081 5 0 "[ . 1]" 1
75 1 17 GLY H 1 18 CYS H 5.000 . 5.000 4.205 2.732 4.567 . 0 0 "[ . 1]" 1
76 1 18 CYS HA 1 19 CYS H 2.900 . 2.900 2.183 2.157 2.211 . 0 0 "[ . 1]" 1
77 1 18 CYS H 1 18 CYS QB 2.900 . 3.500 2.571 2.209 2.876 . 0 0 "[ . 1]" 1
78 1 18 CYS QB 1 19 CYS H 3.500 . 4.500 3.024 2.729 3.644 . 0 0 "[ . 1]" 1
79 1 18 CYS H 1 22 CYS QB 5.000 . 6.000 5.284 4.921 5.473 . 0 0 "[ . 1]" 1
80 1 19 CYS H 1 19 CYS QB 2.900 . 3.500 2.362 2.203 2.617 . 0 0 "[ . 1]" 1
81 1 20 PRO HA 1 21 GLY H 2.900 . 2.900 2.185 2.133 2.237 . 0 0 "[ . 1]" 1
82 1 20 PRO HA 1 22 CYS H 3.500 . 3.500 3.428 3.250 3.504 0.004 5 0 "[ . 1]" 1
83 1 21 GLY QA 1 22 CYS H 5.000 . 6.000 2.856 2.793 2.937 . 0 0 "[ . 1]" 1
84 1 21 GLY H 1 22 CYS H 2.900 . 2.900 2.471 2.135 2.819 . 0 0 "[ . 1]" 1
85 1 22 CYS HA 1 23 ILE H 2.900 . 2.900 2.236 2.129 2.309 . 0 0 "[ . 1]" 1
86 1 22 CYS HA 1 34 GLY QA 5.000 . 6.000 2.859 2.312 3.190 . 0 0 "[ . 1]" 1
87 1 22 CYS HA 1 35 ASN H 3.500 . 3.500 3.345 2.878 3.537 0.037 3 0 "[ . 1]" 1
88 1 22 CYS H 1 22 CYS QB 3.500 . 4.100 2.548 2.249 2.871 . 0 0 "[ . 1]" 1
89 1 22 CYS QB 1 23 ILE H 2.900 . 3.900 2.856 2.612 3.383 . 0 0 "[ . 1]" 1
90 1 22 CYS QB 1 33 VAL H 5.000 . 6.000 3.839 3.345 4.371 . 0 0 "[ . 1]" 1
91 1 22 CYS H 1 36 CYS QB 3.500 . 4.500 3.279 2.202 3.976 . 0 0 "[ . 1]" 1
92 1 23 ILE HA 1 23 ILE MG 2.900 . 4.400 2.216 2.195 2.247 . 0 0 "[ . 1]" 1
93 1 23 ILE HA 1 24 CYS H 2.900 . 2.900 2.350 2.277 2.408 . 0 0 "[ . 1]" 1
94 1 23 ILE HB 1 24 CYS H 2.900 . 2.900 2.477 2.359 2.646 . 0 0 "[ . 1]" 1
95 1 23 ILE H 1 23 ILE MD 5.000 . 6.500 3.067 1.722 3.718 0.078 1 0 "[ . 1]" 1
96 1 23 ILE MD 1 24 CYS H 5.000 . 6.500 3.753 3.530 4.899 . 0 0 "[ . 1]" 1
97 1 23 ILE H 1 23 ILE HG12 3.500 . 3.500 3.284 2.640 3.579 0.079 9 0 "[ . 1]" 1
98 1 23 ILE HG12 1 24 CYS H 5.000 . 5.000 4.951 4.282 5.048 0.048 4 0 "[ . 1]" 1
99 1 23 ILE H 1 23 ILE MG 2.900 . 4.400 3.065 2.896 3.248 . 0 0 "[ . 1]" 1
100 1 23 ILE MG 1 24 CYS H 2.900 . 4.400 3.375 3.314 3.460 . 0 0 "[ . 1]" 1
101 1 23 ILE H 1 32 CYS HA 5.000 . 5.000 4.679 4.378 4.937 . 0 0 "[ . 1]" 1
102 1 23 ILE H 1 33 VAL H 3.500 . 3.500 3.425 3.173 3.515 0.015 9 0 "[ . 1]" 1
103 1 23 ILE H 1 34 GLY QA 5.000 . 6.000 3.034 2.794 3.435 . 0 0 "[ . 1]" 1
104 1 24 CYS HA 1 25 ILE H 2.900 . 2.900 2.183 2.139 2.223 . 0 0 "[ . 1]" 1
105 1 24 CYS HA 1 32 CYS HA 5.000 . 5.000 2.800 2.400 3.600 . 0 0 "[ . 1]" 1
106 1 24 CYS HA 1 33 VAL H 5.000 . 5.000 3.635 2.886 4.027 . 0 0 "[ . 1]" 1
107 1 24 CYS H 1 24 CYS QB 2.900 . 3.500 2.468 2.289 2.650 . 0 0 "[ . 1]" 1
108 1 24 CYS QB 1 25 ILE H 5.000 . 6.000 3.181 2.682 3.717 . 0 0 "[ . 1]" 1
109 1 25 ILE HA 1 26 TRP H 3.500 . 3.500 3.585 3.555 3.604 0.104 1 0 "[ . 1]" 1
110 1 25 ILE H 1 25 ILE HB 3.500 . 3.500 3.138 2.512 3.682 0.182 10 0 "[ . 1]" 1
111 1 25 ILE HB 1 26 TRP H 2.900 . 2.900 2.487 1.959 2.942 0.042 10 0 "[ . 1]" 1
112 1 25 ILE H 1 25 ILE MD 5.000 . 6.500 3.428 2.833 3.671 . 0 0 "[ . 1]" 1
113 1 25 ILE MD 1 26 TRP H 5.000 . 6.500 3.317 1.777 4.620 0.023 4 0 "[ . 1]" 1
114 1 25 ILE H 1 25 ILE HG12 3.500 . 3.500 2.671 2.084 3.144 . 0 0 "[ . 1]" 1
115 1 25 ILE HG12 1 26 TRP H 5.000 . 5.000 3.644 3.320 4.160 . 0 0 "[ . 1]" 1
116 1 25 ILE H 1 25 ILE MG 2.900 . 4.400 3.449 2.887 3.865 . 0 0 "[ . 1]" 1
117 1 25 ILE MG 1 26 TRP H 2.900 . 4.400 3.495 2.890 3.885 . 0 0 "[ . 1]" 1
118 1 25 ILE MG 1 27 GLN H 5.000 . 6.500 3.164 1.601 5.473 0.199 1 0 "[ . 1]" 1
119 1 25 ILE MG 1 31 ARG H 5.000 . 6.500 4.790 3.860 5.337 . 0 0 "[ . 1]" 1
120 1 23 ILE MD 1 33 VAL HB 3.500 . 5.000 2.978 2.411 3.865 . 0 0 "[ . 1]" 1
121 1 25 ILE H 1 32 CYS HA 5.000 . 5.000 3.813 3.121 4.606 . 0 0 "[ . 1]" 1
122 1 26 TRP HA 1 27 GLN H 2.900 . 2.900 2.915 2.209 3.029 0.129 10 0 "[ . 1]" 1
123 1 26 TRP HA 1 30 ASP H 5.000 . 5.000 2.922 2.324 3.215 . 0 0 "[ . 1]" 1
124 1 26 TRP HA 1 31 ARG H 3.500 . 3.500 3.547 3.526 3.579 0.079 4 0 "[ . 1]" 1
125 1 26 TRP H 1 26 TRP QB 3.500 . 4.100 2.934 2.896 2.979 . 0 0 "[ . 1]" 1
126 1 26 TRP QB 1 27 GLN H 5.000 . 6.000 3.822 3.742 4.023 . 0 0 "[ . 1]" 1
127 1 26 TRP HD1 1 29 THR HA 3.500 . 3.500 3.545 3.501 3.568 0.068 10 0 "[ . 1]" 1
128 1 26 TRP H 1 27 GLN H 5.000 . 5.000 2.776 2.641 3.298 . 0 0 "[ . 1]" 1
129 1 26 TRP H 1 30 ASP H 3.500 . 3.500 3.592 3.519 3.646 0.146 10 0 "[ . 1]" 1
130 1 27 GLN HA 1 28 LEU H 2.900 . 2.900 3.097 3.083 3.130 0.230 8 0 "[ . 1]" 1
131 1 27 GLN H 1 27 GLN QB 3.500 . 4.100 2.397 2.341 2.598 . 0 0 "[ . 1]" 1
132 1 27 GLN QB 1 28 LEU H 3.500 . 4.500 3.556 3.520 3.615 . 0 0 "[ . 1]" 1
133 1 28 LEU HA 1 29 THR H 3.500 . 3.500 3.586 3.547 3.595 0.095 7 0 "[ . 1]" 1
134 1 28 LEU QB 1 29 THR H 2.900 . 3.900 2.620 2.335 3.350 . 0 0 "[ . 1]" 1
135 1 28 LEU QD 1 29 THR H 5.000 . 7.400 3.573 2.933 3.918 . 0 0 "[ . 1]" 1
136 1 28 LEU QD 1 31 ARG HE 5.000 . 7.400 4.744 3.769 5.405 . 0 0 "[ . 1]" 1
137 1 28 LEU HA 1 28 LEU QD 2.900 . 5.300 2.805 2.340 3.393 . 0 0 "[ . 1]" 1
138 1 28 LEU H 1 28 LEU HG 5.000 . 5.000 3.785 2.823 4.766 . 0 0 "[ . 1]" 1
139 1 29 THR HA 1 30 ASP H 3.500 . 3.500 3.586 3.563 3.602 0.102 10 0 "[ . 1]" 1
140 1 29 THR H 1 29 THR HB 3.500 . 3.500 3.664 3.571 3.691 0.191 5 0 "[ . 1]" 1
141 1 29 THR HB 1 30 ASP H 2.900 . 2.900 2.809 2.640 2.971 0.071 8 0 "[ . 1]" 1
142 1 29 THR H 1 29 THR MG 2.900 . 4.400 3.692 3.534 3.740 . 0 0 "[ . 1]" 1
143 1 29 THR MG 1 30 ASP H 3.500 . 5.000 4.031 3.953 4.158 . 0 0 "[ . 1]" 1
144 1 29 THR MG 1 31 ARG H 5.000 . 6.500 5.419 5.204 5.512 . 0 0 "[ . 1]" 1
145 1 29 THR H 1 30 ASP H 5.000 . 5.000 2.220 2.029 2.385 . 0 0 "[ . 1]" 1
146 1 30 ASP HA 1 31 ARG H 3.500 . 3.500 2.667 2.361 2.913 . 0 0 "[ . 1]" 1
147 1 30 ASP H 1 30 ASP QB 3.500 . 4.100 3.357 3.185 3.555 . 0 0 "[ . 1]" 1
148 1 30 ASP QB 1 31 ARG H 5.000 . 6.000 4.005 3.835 4.090 . 0 0 "[ . 1]" 1
149 1 31 ARG HA 1 32 CYS H 2.900 . 2.900 2.233 2.122 2.315 . 0 0 "[ . 1]" 1
150 1 31 ARG QB 1 32 CYS H 3.500 . 4.500 2.795 2.525 3.207 . 0 0 "[ . 1]" 1
151 1 31 ARG HE 1 31 ARG QG 3.500 . 4.500 2.317 2.274 2.455 . 0 0 "[ . 1]" 1
152 1 31 ARG H 1 31 ARG QG 3.500 . 4.500 2.712 2.537 2.865 . 0 0 "[ . 1]" 1
153 1 31 ARG QG 1 32 CYS H 5.000 . 6.000 3.757 3.693 3.906 . 0 0 "[ . 1]" 1
154 1 32 CYS HA 1 33 VAL H 2.900 . 2.900 2.124 2.101 2.150 . 0 0 "[ . 1]" 1
155 1 32 CYS H 1 32 CYS QB 2.900 . 3.500 2.375 2.263 2.480 . 0 0 "[ . 1]" 1
156 1 32 CYS QB 1 33 VAL H 5.000 . 6.000 3.433 3.141 3.846 . 0 0 "[ . 1]" 1
157 1 33 VAL HA 1 33 VAL QG 2.900 . 4.600 2.111 1.994 2.148 . 0 0 "[ . 1]" 1
158 1 33 VAL HA 1 34 GLY H 2.900 . 2.900 2.437 2.219 2.624 . 0 0 "[ . 1]" 1
159 1 33 VAL H 1 33 VAL HB 3.500 . 3.500 3.325 3.007 3.695 0.195 1 0 "[ . 1]" 1
160 1 33 VAL HB 1 34 GLY H 2.900 . 2.900 2.865 2.468 2.970 0.070 6 0 "[ . 1]" 1
161 1 33 VAL H 1 33 VAL QG 2.900 . 4.600 2.305 2.069 2.526 . 0 0 "[ . 1]" 1
162 1 33 VAL QG 1 34 GLY H 2.900 . 5.300 2.262 1.614 3.160 0.186 9 0 "[ . 1]" 1
163 1 34 GLY QA 1 35 ASN H 2.900 . 3.900 2.123 2.089 2.154 . 0 0 "[ . 1]" 1
164 1 35 ASN HA 1 36 CYS H 2.900 . 2.900 2.533 2.218 2.954 0.054 9 0 "[ . 1]" 1
165 1 35 ASN H 1 35 ASN QB 2.900 . 3.500 2.838 2.608 3.281 . 0 0 "[ . 1]" 1
166 1 35 ASN H 1 36 CYS H 3.500 . 3.500 3.090 2.334 3.601 0.101 8 0 "[ . 1]" 1
167 1 36 CYS H 1 36 CYS HA 2.900 . 2.900 2.982 2.959 2.989 0.089 8 0 "[ . 1]" 1
168 1 36 CYS H 1 36 CYS QB 3.500 . 4.100 3.019 2.868 3.263 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 1.792
_Distance_constraint_stats_list.Viol_max 0.042
_Distance_constraint_stats_list.Viol_rms 0.0105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0224
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 23 ILE 0.179 0.042 10 0 "[ . 1]"
1 33 VAL 0.179 0.042 10 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 23 ILE O 1 33 VAL H 2.200 . 2.200 2.058 1.779 2.230 0.030 4 0 "[ . 1]" 2
2 1 23 ILE O 1 33 VAL N 3.300 2.200 3.300 2.974 2.762 3.235 . 0 0 "[ . 1]" 2
3 1 23 ILE H 1 33 VAL O 2.200 . 2.200 1.863 1.758 2.092 0.042 10 0 "[ . 1]" 2
4 1 23 ILE N 1 33 VAL O 3.300 2.200 3.300 2.818 2.711 3.064 . 0 0 "[ . 1]" 2
stop_
save_
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